AromaDb: A Database of Plant's Aroma Molecules

Anisaldehyde Details

: IUPAC Name
4-methoxybenzaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
123-11-5
:Description

:Fragrance Type
vanilla and almond

Physical and Chemical properties

PUBCHEM ID31244
Molecular Weight (mg/mol)136.148
Molecular FormulaC8H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name4-methoxybenzaldehyde
Canonical SMILESCOc1ccc(C=O)cc1
PUBCHEM IUPAC INCHIKEYZRSNZINYAWTAHE-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.354

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.573
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.28498 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 123-11-5 TRPA1 Homo sapiens 4-anisaldehyde results in increased activity of TRPA1 protein increases^activity 21591660
2 123-11-5 TRPA1 Homo sapiens 4-anisaldehyde results in increased activity of TRPA1 protein increases^activity 21591660
3 123-11-5 TRPA1 Homo sapiens 4-anisaldehyde results in increased activity of TRPA1 protein increases^activity 21591660
4 123-11-5 TRPA1 Homo sapiens 4-anisaldehyde results in increased activity of TRPA1 protein increases^activity 21591660
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-11-5 Anisaldehyde

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Chaerophyllum villosum Chaerophyllum villosum essential oil
2 Chaerophyllum villosum Chaerophyllum villosum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)